(E)-3-(3-methoxyphenyl)-N-(2,2,2-trifluoroethyl)prop-2-enamide

C12H12F3NO2 — CID 51072705

IUPAC(E)-3-(3-methoxyphenyl)-N-(2,2,2-trifluoroethyl)prop-2-enamide
SMILESCOc1cccc(/C=C/C(=O)NCC(F)(F)F)c1
InChIInChI=1S/C12H12F3NO2/c1-18-10-4-2-3-9(7-10)5-6-11(17)16-8-12(13,14)15/h2-7H,8H2,1H3,(H,16,17)/b6-5+
InChIKeyMEVRVDIUKTZWFR-AATRIKPKSA-N
MW259.23 g/mol
LogP2.39
Rot. Bonds4

About (E)-3-(3-methoxyphenyl)-N-(2,2,2-trifluoroethyl)prop-2-enamide

(E)-3-(3-methoxyphenyl)-N-(2,2,2-trifluoroethyl)prop-2-enamide (PubChem CID 51072705) has the molecular formula C12H12F3NO2 and a molecular weight of 259.23 g/mol. Its IUPAC name is (E)-3-(3-methoxyphenyl)-N-(2,2,2-trifluoroethyl)prop-2-enamide.

Molecular Properties

Compound Name(E)-3-(3-methoxyphenyl)-N-(2,2,2-trifluoroethyl)prop-2-enamide
PubChem CID51072705
Molecular FormulaC12H12F3NO2
Molecular Weight259.23 g/mol
Exact Mass259.08
IUPAC Name(E)-3-(3-methoxyphenyl)-N-(2,2,2-trifluoroethyl)prop-2-enamide
SMILESCOc1cccc(/C=C/C(=O)NCC(F)(F)F)c1
InChIInChI=1S/C12H12F3NO2/c1-18-10-4-2-3-9(7-10)5-6-11(17)16-8-12(13,14)15/h2-7H,8H2,1H3,(H,16,17)/b6-5+
InChIKeyMEVRVDIUKTZWFR-AATRIKPKSA-N
XLogP2.39
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.23
LogP ≤ 52.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (E)-3-(3-methoxyphenyl)-N-(2,2,2-trifluoroethyl)prop-2-enamide?
The IUPAC name of (E)-3-(3-methoxyphenyl)-N-(2,2,2-trifluoroethyl)prop-2-enamide (CID 51072705) is (E)-3-(3-methoxyphenyl)-N-(2,2,2-trifluoroethyl)prop-2-enamide.
What is the SMILES notation for (E)-3-(3-methoxyphenyl)-N-(2,2,2-trifluoroethyl)prop-2-enamide?
The canonical SMILES for (E)-3-(3-methoxyphenyl)-N-(2,2,2-trifluoroethyl)prop-2-enamide is COc1cccc(/C=C/C(=O)NCC(F)(F)F)c1.
What is the InChIKey of (E)-3-(3-methoxyphenyl)-N-(2,2,2-trifluoroethyl)prop-2-enamide?
The InChIKey is MEVRVDIUKTZWFR-AATRIKPKSA-N. The full InChI is InChI=1S/C12H12F3NO2/c1-18-10-4-2-3-9(7-10)5-6-11(17)16-8-12(13,14)15/h2-7H,8H2,1H3,(H,16,17)/b6-5+.
What are the key properties of (E)-3-(3-methoxyphenyl)-N-(2,2,2-trifluoroethyl)prop-2-enamide?
(E)-3-(3-methoxyphenyl)-N-(2,2,2-trifluoroethyl)prop-2-enamide has a molecular weight of 259.23 g/mol, XLogP of 2.39, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(3-methoxyphenyl)-N-(2,2,2-trifluoroethyl)prop-2-enamide is sourced from PubChem (CID 51072705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).